(1) Field of the Invention
This invention relates to a method of determining a space group descriptive of a structure of a crystal.
(2) Description of the Related Art
In designing a functional material, such as a superconductor or a semiconductor, it is an indispensable work to first form a model of a crystal structure of a material on the level of atoms, and then extract data of the crystal structure from the model. A particularly important factor of high efficiency of this work is to determine, at a high speed, a space group descriptive of the crystal structure of the material, which forms the most important element of all data concerning the crystal structure, and therefore, a method has been demanded which makes it possible to determine a space group descriptive of the crystal structure of a material at such a high speed.
Conventionally, modeling of a crystal structure is performed by putting together plastic parts into a three-dimensional model, and then tracing the structure of this model. Therefore, the determination of a space group from such an imaginary crystal structure is mainly performed as a manual work on the desk.
Further, recently, in designing an organic material, a molecular design support system based on the use of isolated molecular systems has been developed. The molecular design support system, however, is not applied to handling of an organic material, such as a superconductor, on the level of crystals (on the level of collective molecular systems), and hence clarification of complicated functional characteristics of such a material in designing same is also manually performed by the use of plastic models.
As described above, in the state of the art, the manual work cannot be avoided in the determination of a space group descriptive of a crystal structure, and hence the whole process up to the determination of the space group is an inefficient one, requiring a very time-consuming labor.
Further, it is difficult to realize a crystal structure having a complicated spatial arrangement by assembling a model by the use of plastic parts. Further, in realizing a complicated crystal structure with a high symmetry (symmetricalness), there arises a problem of liability to a human error, such as an erroneous omission of data.